N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H34IN5O3 — CID 111651055

About N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 111651055) has the molecular formula C22H34IN5O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 111651055
• Molecular Formula: C22H34IN5O3
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H33N5O3.HI/c1-4-23-22(24-11-13-27(2)12-7-14-29-3)25-17-18-8-5-9-19(16-18)26-21(28)20-10-6-15-30-20;/h5-6,8-10,15-16H,4,7,11-14,17H2,1-3H3,(H,26,28)(H2,23,24,25);1H
• InChIKey: WEILVPPYXNCKGG-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 91.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 111651055) is N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)c2ccco2)c1)NCCN(C)CCCOC.I.

What is the InChIKey of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is WEILVPPYXNCKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3.HI/c1-4-23-22(24-11-13-27(2)12-7-14-29-3)25-17-18-8-5-9-19(16-18)26-21(28)20-10-6-15-30-20;/h5-6,8-10,15-16H,4,7,11-14,17H2,1-3H3,(H,26,28)(H2,23,24,25);1H.

What are the key properties of N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111651055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).